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- PDB-3eyx: Crystal structure of Carbonic Anhydrase Nce103 from Saccharomyces... -

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Basic information

Entry
Database: PDB / ID: 3eyx
TitleCrystal structure of Carbonic Anhydrase Nce103 from Saccharomyces cerevisiae
ComponentsCarbonic anhydrase
KeywordsLYASE / Rossmann fold / Cytoplasm / Metal-binding / Nucleus / Zinc
Function / homology
Function and homology information


cellular response to carbon dioxide / carbon utilization / mitochondrial intermembrane space / carbonic anhydrase / carbonate dehydratase activity / cellular response to oxidative stress / zinc ion binding / nucleus / cytoplasm
Similarity search - Function
Prokaryotic-type carbonic anhydrases signature 2. / Carbonic anhydrase, prokaryotic-like, conserved site / Beta-carbonic Anhydrase; Chain A / Carbonic anhydrase / Carbonic anhydrase / Carbonic anhydrase superfamily / Carbonic anhydrase / Carbonic anhydrase / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / Carbonic anhydrase
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (baker's yeast)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.04 Å
AuthorsTeng, Y.B. / Jiang, Y.L. / Chen, Y. / Zhou, C.Z.
CitationJournal: Bmc Struct.Biol. / Year: 2009
Title: Structural insights into the substrate tunnel of Saccharomyces cerevisiae carbonic anhydrase Nce103.
Authors: Teng, Y.B. / Jiang, Y.L. / He, Y.X. / He, W.W. / Lian, F.M. / Chen, Y. / Zhou, C.Z.
History
DepositionOct 22, 2008Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Sep 15, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Carbonic anhydrase
B: Carbonic anhydrase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,62310
Polymers49,1262
Non-polymers4978
Water2,738152
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6640 Å2
ΔGint-111 kcal/mol
Surface area17120 Å2
MethodPISA
Unit cell
Length a, b, c (Å)60.570, 155.730, 89.690
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221

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Components

#1: Protein Carbonic anhydrase / / Beta-Carbonic anhydrase / Carbonate dehydratase / Non-classical export protein 3


Mass: 24562.865 Da / Num. of mol.: 2 / Fragment: residues 14-221
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (baker's yeast)
Strain: S288C / Gene: NCE103 / Plasmid: P29 / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta DE3 / References: UniProt: P53615, carbonic anhydrase
#2: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#3: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 152 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.15 Å3/Da / Density % sol: 42.86 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 5.6
Details: 20% PEG 4000, 0.2M sodium acetate, 0.1M sodium citrate, 20% ethylene glycol , pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 Å
DetectorType: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jan 1, 2007
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.03→30 Å / Num. all: 71916 / Num. obs: 25657 / % possible obs: 93.1 % / Redundancy: 2.8 % / Rmerge(I) obs: 0.066 / Rsym value: 0.081 / Net I/σ(I): 13.5
Reflection shellResolution: 2.03→2.14 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.31 / Mean I/σ(I) obs: 3.2 / Rsym value: 0.383 / % possible all: 81

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Processing

Software
NameVersionClassification
MAR345dtbdata collection
MOLREPphasing
REFMAC5.2.0019refinement
MOSFLMdata reduction
SCALAdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1DDZ
Resolution: 2.04→16.11 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.908 / SU B: 4.185 / SU ML: 0.118 / Cross valid method: THROUGHOUT / ESU R: 0.228 / ESU R Free: 0.189 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2413 1288 5 %RANDOM
Rwork0.19689 ---
obs0.19912 24369 94.17 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 21.718 Å2
Baniso -1Baniso -2Baniso -3
1--0.85 Å20 Å20 Å2
2--0.9 Å20 Å2
3----0.05 Å2
Refinement stepCycle: LAST / Resolution: 2.04→16.11 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3130 0 26 152 3308
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0223208
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.1071.9494340
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.0045390
X-RAY DIFFRACTIONr_dihedral_angle_2_deg38.75525.6150
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.66815566
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.4331510
X-RAY DIFFRACTIONr_chiral_restr0.0780.2504
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.022376
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.1890.21579
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.2920.22214
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1160.2204
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.0310.21
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1850.275
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1660.212
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.7781.52044
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.92323192
X-RAY DIFFRACTIONr_scbond_it1.57531330
X-RAY DIFFRACTIONr_scangle_it2.2264.51148
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.043→2.096 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.276 89 -
Rwork0.219 1630 -
obs--88.15 %

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